N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 523168
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c2nc(ncc2C)NCCc2nc3c([nH]2)cc(cc3)OC)cn(nc1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C19H21N7O/c1-12-9-21-19(25-18(12)13-10-22-26(2)11-13)20-7-6-17-23-15-5-4-14(27-3)8-16(15)24-17/h4-5,8-11H,6-7H2,1-3H3,(H,23,24)(H,20,21,25)
• InChIKey: AQFDZLXFCWQYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370488
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5364547
• LogD (pH = 7.4): 2.3038385
• Log P: 2.338896
• Molar Refractivity: 115.5836 cm^3
• Polarizability: 41.005722 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.71
• LOG S: -4.16
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 6